3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal

C20H32O3 — CID 143952563

IUPAC3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
SMILESCC(C)CC(c1ccc(OC(C)OCCC=O)cc1)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(2)14-19(20(4,5)6)17-8-10-18(11-9-17)23-16(3)22-13-7-12-21/h8-12,15-16,19H,7,13-14H2,1-6H3
InChIKeyOEFSFNNCWSYFKS-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.19
Rot. Bonds9

About 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal

3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal (PubChem CID 143952563) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
PubChem CID143952563
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
SMILESCC(C)CC(c1ccc(OC(C)OCCC=O)cc1)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(2)14-19(20(4,5)6)17-8-10-18(11-9-17)23-16(3)22-13-7-12-21/h8-12,15-16,19H,7,13-14H2,1-6H3
InChIKeyOEFSFNNCWSYFKS-UHFFFAOYSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123337609
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 143952498
1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal?
The IUPAC name of 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal (CID 143952563) is 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal.
What is the SMILES notation for 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal?
The canonical SMILES for 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal is CC(C)CC(c1ccc(OC(C)OCCC=O)cc1)C(C)(C)C.
What is the InChIKey of 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal?
The InChIKey is OEFSFNNCWSYFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)14-19(20(4,5)6)17-8-10-18(11-9-17)23-16(3)22-13-7-12-21/h8-12,15-16,19H,7,13-14H2,1-6H3.
What are the key properties of 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal?
3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal has a molecular weight of 320.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal is sourced from PubChem (CID 143952563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).